scholarly journals The effect of electrostatic interactions on the formation of pharmaceutical eutectics

2018 ◽  
Vol 20 (43) ◽  
pp. 27361-27367 ◽  
Author(s):  
Z. Wojnarowska ◽  
W. Smolka ◽  
J. Zotova ◽  
J. Knapik-Kowalczuk ◽  
A. Sherif ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Intermolecular Interactions ◽  
Electrostatic Interactions ◽  
Lidocaine Hydrochloride ◽  
Eutectic Mixtures ◽  
Anesthetic Agents ◽  
Prilocaine Hydrochloride

We have investigated two anesthetic agents, lidocaine hydrochloride (LD-HCl) and prilocaine hydrochloride (PRL-HCl), as well as their unionized counterparts, to explore the effect of intermolecular interactions on the formation and thermodynamic properties of eutectic mixtures.

scholarly journals Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

2018 ◽  
Vol 45 (4-5) ◽  
pp. 336-350 ◽  
Author(s):  
A. Rahbari ◽  
R. Hens ◽  
S. H. Jamali ◽  
M. Ramdin ◽  
D. Dubbeldam ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Electrostatic Interactions

Introduction to statistical thermodynamics of condensed matter

2005 ◽  
Author(s):  
Boris S. Bokstein ◽  
Mikhail I. Mendelev ◽  
David J. Srolovitz
Keyword(s):  
Thermodynamic Properties ◽  
Intermolecular Interactions ◽  
Disordered Systems ◽  
Condensed Matter ◽  
Thermodynamic Description ◽  
Statistical Thermodynamics ◽  
Ideal Gas ◽  
The Other ◽  
Particle Correlation ◽  
The Ideal

In this Chapter we apply statistical thermodynamics to condensed matter. We start with a description of the structure of liquids and the relation between this structure and its thermodynamic properties. Taking the low density limit, we derive a general equation of state appropriate for both liquids and gases. Next, we turn to a statistical thermodynamic description of solids. Finally, we consider the statistical theory of solutions. Recall that interactions between molecules in an ideal gas can be ignored for the purpose of determining thermodynamic properties. Therefore, we can assume that the spatial position of a molecule is independent of the positions of all of the other molecules in the gas. In real gases under high pressure and, even more so, in condensed matter, the intermolecular interactions play an important role and the positions of molecules are not independent. In other words, intermolecular interactions lead to the formation of correlations in the location of the molecules or, equivalently, to the development of structure. The energy of the system and the other thermodynamic properties depend on this structure. Therefore, we now turn to a discussion of structure. There are two distinct approaches to this problem. The first approach is designed for crystalline materials and is based upon a description of crystal symmetry. The description of this method is outside the scope of this text. The second is based upon the introduction of probability functions for atom locations and is applicable to disordered systems such as dense gases, liquids, and amorphous solids. Consider, as we are apt to do, the ideal gas. In this case, the probability of finding s molecules at points r1, r2, . . . , rs is simply In contrast with the ideal gas, the positions of molecules in high density gases or condensed matter are not independent of each other. Therefore, we write where Fs(r1, . . . , rs) is called the s-particle correlation function. Note three obvious properties of such functions. First, the system does not change when we exchange two molecules. This implies that the correlation functions should be symmetric with respect to their arguments.

Intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of CL-20/TEX cocrystal explosive

2015 ◽  
Vol 93 (6) ◽  
pp. 632-638 ◽  
Author(s):  
Peng-Yuan Chen ◽  
Lin Zhang ◽  
Shun-Guan Zhu ◽  
Guang-Bin Cheng
Keyword(s):  
Crystal Structure ◽  
Thermodynamic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Performance ◽  
Dispersion Force ◽  
Cell Parameters ◽  
Crystal Density

Density functional theory calculation was performed to investigate the intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane)/TEX (4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane) cocrystal explosive. The results of natural bond orbital (NBO) and atoms in molecules analysis show that unconventional CH···O type hydrogen bonds and dispersion force are the main driving forces for the cocrystal formation. Monte Carlo simulation was employed to predict the crystal structure of the CL-20/TEX cocrystal. The cocrystal is most likely to crystallize in a monoclinic system (space group C2/C), with cell parameters a = 40.62 Å, b = 7.35 Å, c = 41.36 Å, and β = 157.38°. Based on crystal density, chemical energy, and heat of formations, detonation performance was calculated using Kamlet–Jacobs formulas. Detonation velocity and pressure of the CL-20/TEX cocrystal are higher than those of TEX but a litter lower than those of CL-20. Bond dissociation energy analysis shows that the cocrystal is thermal stable and meets the requirement of high energy density materials.

Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

RSC Advances ◽  
2014 ◽  
Vol 4 (101) ◽  
pp. 57823-57833 ◽  
Author(s):  
G. Rajalakshmi ◽  
Mysore S. Pavan ◽  
P. Kumaradhas
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Density Distribution ◽  
Charge Density ◽  
Intermolecular Interactions ◽  
Electrostatic Interactions ◽  
Acyl Carrier Protein ◽  
Carrier Protein ◽  
Charge Density Distribution ◽  
Electrostatic Properties ◽  
Density Analysis

The experimental and theoretical charge density analysis of ethionamide molecule provides the topological and the electrostatic properties, which allows the understanding of the nature of intra- and intermolecular interactions.

Sign in / Sign up

Export Citation Format

Share Document